Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
By Sébastien Lebègue, Torbjörn Björkman, Mattias Klintenberg, Risto M. Nieminen, O. Eriksson. 2013
240 citations recorded by the source corpus.
Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected physical and chemical properties, making them very attractive for applications in electronics, graphene being so far the most noteworthy example. Here, we report some previously unknown two-dimensional materials and their electronic structure by data mining among crystal structures listed in the International Crystallographic Structural Database, combined with density-functional-theory calculations. As a result, we propose to explore the synthesis of a large group of two-dimensional materials, with properties suggestive of applications in nanoscale devices, and anticipate further studies of electronic and magnetic phenomena in low-dimensional systems.
Subfields: Biomedical Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/495851845c5f008969a12f116453a88e5e0274e2
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In Biomedical Engineering
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Citations in the corpus
- Production and processing of graphene and related materials (2020, unknown): “[405]datamined subset of structures with low packing ratio from the Inorganic Crystal Structure Database (ICSD) and Figure II.”
- Two-dimensional semiconductors with possible high room temperature mobility (2014, methodology): “Lebègue et al [13] use data filtering and ab initio calculations and screen 92 2D compounds out of the whole ICSD database.”
- The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals (2018, methodology): “Later, by datafiltering the inorganic crystal structure database (ICSD), 92 experimentally known layered crystals were identified and their electronic band structures calculated at the DFT level [34].”